4-[1-(2,6-dimethoxypyridin-3-yl)-1H-imidazol-2-yl]-2-ethylpyrimidine

• ChemBase编号: 358440
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)n1ccnc1c1ccnc(n1)CC
• InChI: InChI=1S/C16H17N5O2/c1-4-13-17-8-7-11(19-13)15-18-9-10-21(15)12-5-6-14(22-2)20-16(12)23-3/h5-10H,4H2,1-3H3
• InChIKey: HVEXVRYICPIYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,6-dimethoxypyridin-3-yl)-1H-imidazol-2-yl]-2-ethylpyrimidine
• IUPAC传统名: 4-[1-(2,6-dimethoxypyridin-3-yl)imidazol-2-yl]-2-ethylpyrimidine
• 别名: 4-[1-(2,6-dimethoxypyridin-3-yl)-1H-imidazol-2-yl]-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.999218
• LogD (pH = 7.4): 3.0001874
• Log P: 3.0001998
• 摩尔折射率: 106.0481 cm^3
• 极化性: 33.6579 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.37
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 5